Publications by authors named "Eric Bylaska"

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Structural incorporation into goethite fractionates rare earth elements.
Sebastian T Mergelsberg, Alex J Kugler, Elaine D Flynn, Eric J Bylaska, Duo Song

RSC Adv· August 2025

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Effect of Impurities on the Redox Properties of Goethite.
Drew E Latta, Sebastian T Mergelsberg, Duo Song, Eric J Bylaska, Michelle M Scherer

Environ Sci Technol· April 2025

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Electronic structure simulations in the cloud computing environment.
Eric J Bylaska, Ajay Panyala, Nicholas P Bauman, Bo Peng, Himadri Pathak

J Chem Phys· October 2024

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Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4-Dinitroanisole (DNAN).
Nourin I Seenthia, Eric J Bylaska, Joseph J Pignatello, Paul G Tratnyek, Samuel A Beal

Environ Sci Technol· May 2024

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Assessing Gas-Phase Ion Reactivity of 50 Elements with NO and the Direct Application for Pu in Complex Matrices Using ICP-MS/MS.
Kirby P Hobbs, Amanda D French, Kali M Melby, Eric J Bylaska, Khadouja Harouaka

Anal Chem· April 2024

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Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry.
Duo Song, Eric J Bylaska, Maria L Sushko, Kevin M Rosso

J Chem Phys· February 2024

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NWChem: Recent and Ongoing Developments.
Daniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, Nicholas P Bauman, Eric J Bylaska

J Chem Theory Comput· October 2023

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Degradation of Chloroform by Zerovalent Iron: Effects of Mechanochemical Sulfidation and Nitridation on the Kinetics and Mechanism.
Li Gong, Jingting Chen, Yao Hu, Kai He, Eric J Bylaska

Environ Sci Technol· July 2023

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Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer.
John P Perdew, Shah Tanvir Ur Rahman Chowdhury, Chandra Shahi, Aaron D Kaplan, Duo Song, Eric J Bylaska

J Phys Chem A· January 2023

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Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN).
Eric J Bylaska, Paul G Tratnyek, Tifany L Torralba-Sanchez, Kyle C Edwards, David A Dixon

J Phys Chem A· December 2022

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Pentavalent Uranium Incorporated in the Structure of Proterozoic Hematite.
Eugene S Ilton, Richard N Collins, Cristiana L Ciobanu, Nigel J Cook, Max Verdugo-Ihl, Eric J Bylaska

Environ Sci Technol· August 2022

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Resolving Configurational Disorder for Impurities in a Low-Entropy Phase.
Sebastian T Mergelsberg, Micah Prange, Duo Song, Eric J Bylaska, Sarah A Saslow

J Phys Chem Lett· June 2021

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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
Karol Kowalski, Raymond Bair, Nicholas P Bauman, Jeffery S Boschen, Eric J Bylaska

Chem Rev· April 2021

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Quantum Solvers for Plane-Wave Hamiltonians: Abridging Virtual Spaces Through the Optimization of Pairwise Correlations.
Eric J Bylaska, Duo Song, Nicholas P Bauman, Karol Kowalski, Daniel Claudino

Front Chem· March 2021

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Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States.
Nicholas P Bauman, Hongbin Liu, Eric J Bylaska, Sriram Krishnamoorthy, Guang Hao Low

J Chem Theory Comput· January 2021

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Using Atom Dynamics to Map the Defect Structure Around an Impurity in Nano-Hematite.
Eugene S Ilton, Libor Kovarik, Elias Nakouzi, Sebastian T Mergelsberg, Martin E McBriarty, Eric J Bylaska

J Phys Chem Lett· December 2020

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Reduction of 1,2,3-trichloropropane (TCP): pathways and mechanisms from computational chemistry calculations.
Tifany L Torralba-Sanchez, Eric J Bylaska, Alexandra J Salter-Blanc, Douglas E Meisenheimer, Molly A Lyon

Environ Sci Process Impacts· March 2020

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Reaction Energetics and C Fractionation of Alanine Transamination in the Aqueous and Gas Phases.
Ashley S McNeill, Brooke H Dallas, John M Eiler, Eric J Bylaska, David A Dixon

J Phys Chem A· March 2020

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Association of Defects and Zinc in Hematite.
Eric J Bylaska, Jeffrey G Catalano, Sebastian T Mergelsberg, Sarah A Saslow, Odeta Qafoku

Environ Sci Technol· December 2019

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Downfolding of many-body Hamiltonians using active-space models: Extension of the sub-system embedding sub-algebras approach to unitary coupled cluster formalisms.
Nicholas P Bauman, Eric J Bylaska, Sriram Krishnamoorthy, Guang Hao Low, Nathan Wiebe

J Chem Phys· July 2019

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Properties of perhalogenated {closo-B} and {closo-B} multiply charged anions and a critical comparison with {closo-B} in the gas and the condensed phase.
Jonas Warneke, Szymon Z Konieczka, Gao-Lei Hou, Edoardo Aprà, Christoph Kerpen, Eric J Bylaska

Phys Chem Chem Phys· March 2019

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Time Domain Simulations of Single Molecule Raman Scattering.
Edoardo Aprà, Ashish Bhattarai, Kevin T Crampton, Eric J Bylaska, Niranjan Govind

J Phys Chem A· September 2018

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Corresponding Orbitals Derived from Periodic Bloch States for Electron Transfer Calculations of Transition Metal Oxides.
Eric J Bylaska, Kevin Rosso

J Chem Theory Comput· August 2018

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Iron Vacancies Accommodate Uranyl Incorporation into Hematite.
Martin E McBriarty, Sebastien Kerisit, Eric J Bylaska, Samuel Shaw, Katherine Morris

Environ Sci Technol· June 2018

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Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations.
Ying Chen, Eric J Bylaska, John H Weare

Geochem Trans· March 2017

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